3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one

C13H18N4OS — CID 82526681

IUPAC3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one
SMILESCCCCCn1cccc(-c2nnc(NC)s2)c1=O
InChIInChI=1S/C13H18N4OS/c1-3-4-5-8-17-9-6-7-10(12(17)18)11-15-16-13(14-2)19-11/h6-7,9H,3-5,8H2,1-2H3,(H,14,16)
InChIKeyITLHVCCUKOQVRF-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.60
Rot. Bonds6

About 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one

3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one (PubChem CID 82526681) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one.

Molecular Properties

Compound Name3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one
PubChem CID82526681
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one
SMILESCCCCCn1cccc(-c2nnc(NC)s2)c1=O
InChIInChI=1S/C13H18N4OS/c1-3-4-5-8-17-9-6-7-10(12(17)18)11-15-16-13(14-2)19-11/h6-7,9H,3-5,8H2,1-2H3,(H,14,16)
InChIKeyITLHVCCUKOQVRF-UHFFFAOYSA-N
XLogP2.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-3-[5-(propylamino)-1,3,4-thiadiazol-2-yl]pyridin-2-one
CID 82526502
1-(2-methoxyethyl)-3-[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]pyridin-2-one
CID 82526499
3-[2-(ethylamino)-1,3-thiazol-4-yl]-1-pentylpyridin-2-one
CID 82526675
3-amino-1-pentylpyridin-2-one
CID 62102446
1-pentyl-3-(sulfanylmethyl)pyridin-2-one
CID 82526701
3-iodo-1-pentylpyridin-2-one
CID 79785003
3-bromo-1-dodecylpyridin-2-one
CID 114761270
3-amino-1-butylpyridin-2-one
CID 62102283
1-butan-2-yl-3-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]pyridin-2-one
CID 82526817
2-oxo-1-pentylpyridine-3-carboximidamide
CID 82526707
1-decyl-2-oxopyridine-3-carbothioamide
CID 107017794
1-butyl-3-iodopyridin-2-one
CID 79785091

Frequently Asked Questions

What is the IUPAC name of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one?
The IUPAC name of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one (CID 82526681) is 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one.
What is the SMILES notation for 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one?
The canonical SMILES for 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one is CCCCCn1cccc(-c2nnc(NC)s2)c1=O.
What is the InChIKey of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one?
The InChIKey is ITLHVCCUKOQVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-4-5-8-17-9-6-7-10(12(17)18)11-15-16-13(14-2)19-11/h6-7,9H,3-5,8H2,1-2H3,(H,14,16).
What are the key properties of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one?
3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one has a molecular weight of 278.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-pentylpyridin-2-one is sourced from PubChem (CID 82526681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).